MMsINC Database Search


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MMsINC code: MMs01934844

Type: Neutral
Formula: C₁₇H₁₇ClN₄OS

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3c(cc(cc3C)C)C)nc2nc1

InChI:

InChI=1/C17H17ClN4OS/c1-9-4-10(2)15(11(3)5-9)21-14(23)8-24-17-20-13-6-12(18)7-19-16(13)22-17/h4-7H,8H2,1-3H3,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.324 kcal/mol

Physical Properties
Molecular Weight: 360.869 g/mol	logS: -6.93222	SlogP: 4.26736	Reactive groups: 0

Topological Properties
Globularity: 0.0276091	Sterimol/B1: 2.74631	Sterimol/B2: 3.53661	Sterimol/B3: 3.95982
Sterimol/B4: 5.24134	Sterimol/L: 20.693

Surface and Volume Properties
Accessible surface: 612.399	Positive charged surface: 343.135	Negative charged surface: 269.264	Volume: 325.625
Hydrophobic surface: 473.896	Hydrophilic surface: 138.503

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.